1-(3,5-dimethylphenyl)-3,3-dimethylbutan-2-one

C14H20O — CID 22558548

IUPAC1-(3,5-dimethylphenyl)-3,3-dimethylbutan-2-one
SMILESCc1cc(C)cc(CC(=O)C(C)(C)C)c1
InChIInChI=1S/C14H20O/c1-10-6-11(2)8-12(7-10)9-13(15)14(3,4)5/h6-8H,9H2,1-5H3
InChIKeyAVZQVUFPUJSAOY-UHFFFAOYSA-N
MW204.31 g/mol
LogP3.46
Rot. Bonds2

About 1-(3,5-dimethylphenyl)-3,3-dimethylbutan-2-one

1-(3,5-dimethylphenyl)-3,3-dimethylbutan-2-one (PubChem CID 22558548) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3,3-dimethylbutan-2-one
PubChem CID22558548
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name1-(3,5-dimethylphenyl)-3,3-dimethylbutan-2-one
SMILESCc1cc(C)cc(CC(=O)C(C)(C)C)c1
InChIInChI=1S/C14H20O/c1-10-6-11(2)8-12(7-10)9-13(15)14(3,4)5/h6-8H,9H2,1-5H3
InChIKeyAVZQVUFPUJSAOY-UHFFFAOYSA-N
XLogP3.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(3,5-dimethylphenyl)-3,3-dimethylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(3,5-dimethylphenyl)-3,3-dimethylbutan-2-one (CID 22558548) is 1-(3,5-dimethylphenyl)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3,3-dimethylbutan-2-one is Cc1cc(C)cc(CC(=O)C(C)(C)C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3,3-dimethylbutan-2-one?
The InChIKey is AVZQVUFPUJSAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O/c1-10-6-11(2)8-12(7-10)9-13(15)14(3,4)5/h6-8H,9H2,1-5H3.
What are the key properties of 1-(3,5-dimethylphenyl)-3,3-dimethylbutan-2-one?
1-(3,5-dimethylphenyl)-3,3-dimethylbutan-2-one has a molecular weight of 204.31 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 22558548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).